This code is a fast-screening computational tool for structure prediction of organic/inorganic epitaxial interfaces.
The inputs include:
- ogre_interfaces.ini: Includes setting for lattice matching and structure generation
- The bulk structure of substrate and film
python ./setup.py develop
Create organic interfaces: 'python main.py --path test/organic/'
Create organic Interfaces with repaired molecules: 'python main.py --path test/organic/ --repair True'
Create inorganic interfaces: 'python main.py --path test/inorganic/'